ethyl 2-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]benzoate

C21H21BrN2O4 — CID 22449897

IUPACethyl 2-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]benzoate
SMILESCCOC(=O)c1ccccc1-n1c(=O)c2ccccc2n(CCCCBr)c1=O
InChIInChI=1S/C21H21BrN2O4/c1-2-28-20(26)16-10-4-6-12-18(16)24-19(25)15-9-3-5-11-17(15)23(21(24)27)14-8-7-13-22/h3-6,9-12H,2,7-8,13-14H2,1H3
InChIKeyHKLMIOONGYTCQH-UHFFFAOYSA-N
MW445.31 g/mol
LogP3.50
Rot. Bonds7

About ethyl 2-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]benzoate

ethyl 2-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]benzoate (PubChem CID 22449897) has the molecular formula C21H21BrN2O4 and a molecular weight of 445.31 g/mol. Its IUPAC name is ethyl 2-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]benzoate
PubChem CID22449897
Molecular FormulaC21H21BrN2O4
Molecular Weight445.31 g/mol
Exact Mass444.07
IUPAC Nameethyl 2-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]benzoate
SMILESCCOC(=O)c1ccccc1-n1c(=O)c2ccccc2n(CCCCBr)c1=O
InChIInChI=1S/C21H21BrN2O4/c1-2-28-20(26)16-10-4-6-12-18(16)24-19(25)15-9-3-5-11-17(15)23(21(24)27)14-8-7-13-22/h3-6,9-12H,2,7-8,13-14H2,1H3
InChIKeyHKLMIOONGYTCQH-UHFFFAOYSA-N
XLogP3.50
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]benzoate
CID 22449727
ethyl 6-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]hexanoate
CID 22449662
1-(4-bromobutyl)-3-phenylquinazoline-2,4-dione
CID 22449673
methyl 2-[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]benzoate
CID 95917068
ethyl 1-(2-bromoethyl)-3-methoxyindole-2-carboxylate
CID 10806019
5-(4-bromobutyl)phenanthridin-6-one
CID 19382417
methyl 1-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]cyclopentane-1-carboxylate
CID 22449627
ethyl 2-pyrrol-1-ylbenzoate
CID 12673310
ethyl 1-methyl-3-(2-oxoethyl)indole-2-carboxylate
CID 12868769
methyl 2-[2,4-dioxo-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]quinazolin-3-yl]benzoate
CID 53101029
ethane;ethyl 1,3-dimethylindole-2-carboxylate
CID 90852450
ethyl 1-ethyl-4-oxoquinoline-2-carboxylate
CID 13223148

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]benzoate?
The IUPAC name of ethyl 2-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]benzoate (CID 22449897) is ethyl 2-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]benzoate.
What is the SMILES notation for ethyl 2-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]benzoate?
The canonical SMILES for ethyl 2-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]benzoate is CCOC(=O)c1ccccc1-n1c(=O)c2ccccc2n(CCCCBr)c1=O.
What is the InChIKey of ethyl 2-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]benzoate?
The InChIKey is HKLMIOONGYTCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O4/c1-2-28-20(26)16-10-4-6-12-18(16)24-19(25)15-9-3-5-11-17(15)23(21(24)27)14-8-7-13-22/h3-6,9-12H,2,7-8,13-14H2,1H3.
What are the key properties of ethyl 2-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]benzoate?
ethyl 2-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]benzoate has a molecular weight of 445.31 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]benzoate is sourced from PubChem (CID 22449897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).